Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/41918/Gau-27920.inp -scrdir=/tmp/webmo-5066/41918/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jun-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CHN --- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N C 1 B1 H 1 B2 2 A1 Variables: B1 1.15706 B2 1.07046 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 estimate D2E/DX2 ! ! R2 R(1,3) 1.0705 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.157057 3 1 0 0.000000 0.000000 -1.070457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.157057 0.000000 3 H 1.070457 2.227514 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.419420 2 6 0 0.000000 0.000000 -0.737637 3 1 0 0.000000 0.000000 1.489877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.3296602 45.3296602 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0944111957 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1044289. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.3913624786 A.U. after 11 cycles Convg = 0.4124D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37957 -10.22622 -0.94288 -0.64462 -0.37252 Alpha occ. eigenvalues -- -0.37252 -0.30701 Alpha virt. eigenvalues -- 0.03643 0.03643 0.03812 0.34796 0.51054 Alpha virt. eigenvalues -- 0.55234 0.55234 0.63505 0.73216 0.73216 Alpha virt. eigenvalues -- 0.89175 1.16256 1.37910 1.50839 1.50839 Alpha virt. eigenvalues -- 1.52926 1.52926 1.94820 1.94820 2.39490 Alpha virt. eigenvalues -- 2.54585 2.54585 3.04243 3.79566 3.99894 Condensed to atoms (all electrons): 1 2 3 1 N 6.488074 0.648079 0.274089 2 C 0.648079 5.332261 -0.016918 3 H 0.274089 -0.016918 0.369164 Mulliken atomic charges: 1 1 N -0.410243 2 C 0.036578 3 H 0.373665 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.036578 2 C 0.036578 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 48.3257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.1213 Tot= 3.1213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5460 YY= -11.5460 ZZ= -9.6504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6319 YY= -0.6319 ZZ= 1.2637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.7977 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1201 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1201 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4091 YYYY= -10.4091 ZZZZ= -37.6963 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4697 XXZZ= -8.9538 YYZZ= -8.9538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.409441119573D+01 E-N=-2.656830622289D+02 KE= 9.252865957510D+01 Symmetry A1 KE= 8.654169962897D+01 Symmetry A2 KE=-2.936081828523D-51 Symmetry B1 KE= 2.993479973065D+00 Symmetry B2 KE= 2.993479973065D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.102342968 2 6 0.000000000 0.000000000 0.047738052 3 1 0.000000000 0.000000000 0.054604917 ------------------------------------------------------------------- Cartesian Forces: Max 0.102342968 RMS 0.041812680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054604917 RMS 0.036265061 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.29739 R2 0.00000 0.37172 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.37172 1.29739 RFO step: Lambda=-9.56375452D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05261939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18652 0.04774 0.00000 0.03653 0.03653 2.22305 R2 2.02287 -0.05460 0.00000 -0.14321 -0.14321 1.87966 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054605 0.000450 NO RMS Force 0.036265 0.000300 NO Maximum Displacement 0.083299 0.001800 NO RMS Displacement 0.052619 0.001200 NO Predicted change in Energy=-4.886333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.031704 2 6 0 0.000000 0.000000 1.144681 3 1 0 0.000000 0.000000 -1.026377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176386 0.000000 3 H 0.994673 2.171058 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.433117 2 6 0 0.000000 0.000000 -0.743269 3 1 0 0.000000 0.000000 1.427790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9761443 44.9761443 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0795174433 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1044289. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.3960826245 A.U. after 11 cycles Convg = 0.1768D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.005302558 2 6 0.000000000 0.000000000 0.000414832 3 1 0.000000000 0.000000000 -0.005717390 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717390 RMS 0.002602942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005717390 RMS 0.002866210 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.72D-03 DEPred=-4.89D-03 R= 9.66D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4339D-01 Trust test= 9.66D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.27335 R2 -0.00568 0.41976 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.41973 1.27338 RFO step: Lambda=-1.30404847D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06518. Iteration 1 RMS(Cart)= 0.00486323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22305 0.00041 -0.00238 0.00293 0.00055 2.22359 R2 1.87966 0.00572 0.00933 0.00230 0.01163 1.89129 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.007935 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-3.817841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.029749 2 6 0 0.000000 0.000000 1.146925 3 1 0 0.000000 0.000000 -1.030576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176674 0.000000 3 H 1.000827 2.177502 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.432801 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835233 44.8835233 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0476540536 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1044289. SCF Done: E(RB3LYP) = -93.3961139603 A.U. after 8 cycles Convg = 0.1158D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000295122 2 6 0.000000000 0.000000000 -0.000012455 3 1 0.000000000 0.000000000 0.000307577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307577 RMS 0.000142149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000307577 RMS 0.000153915 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-05 DEPred=-3.82D-05 R= 8.21D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 7.4569D-01 3.4929D-02 Trust test= 8.21D-01 RLast= 1.16D-02 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.27061 R2 -0.02286 0.51911 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.51842 1.27131 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05195. Iteration 1 RMS(Cart)= 0.00025127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22359 -0.00001 -0.00003 0.00001 -0.00002 2.22357 R2 1.89129 -0.00031 -0.00060 0.00000 -0.00060 1.89068 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-9.135315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0008 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.029749 2 6 0 0.000000 0.000000 1.146925 3 1 0 0.000000 0.000000 -1.030576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176674 0.000000 3 H 1.000827 2.177502 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.432801 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835233 44.8835233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37784 -10.23516 -0.94189 -0.66430 -0.37047 Alpha occ. eigenvalues -- -0.37047 -0.31238 Alpha virt. eigenvalues -- 0.02645 0.02645 0.06556 0.34855 0.50320 Alpha virt. eigenvalues -- 0.55260 0.55260 0.63549 0.72913 0.72913 Alpha virt. eigenvalues -- 0.90889 1.15793 1.41660 1.50856 1.50856 Alpha virt. eigenvalues -- 1.51184 1.51184 1.93401 1.93401 2.36730 Alpha virt. eigenvalues -- 2.51783 2.51783 3.04937 3.85328 3.99356 Condensed to atoms (all electrons): 1 2 3 1 N 6.504909 0.626728 0.288442 2 C 0.626728 5.338200 -0.021084 3 H 0.288442 -0.021084 0.368719 Mulliken atomic charges: 1 1 N -0.420079 2 C 0.056156 3 H 0.363923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.056156 2 C 0.056156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 48.3961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9343 Tot= 2.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5291 YY= -11.5291 ZZ= -9.9191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5367 YY= -0.5367 ZZ= 1.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.1354 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1534 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4137 YYYY= -10.4137 ZZZZ= -39.0146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4712 XXZZ= -8.8887 YYZZ= -8.8887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.404765405357D+01 E-N=-2.655545906987D+02 KE= 9.254305855526D+01 Symmetry A1 KE= 8.658008773054D+01 Symmetry A2 KE= 4.140942537650D-66 Symmetry B1 KE= 2.981485412360D+00 Symmetry B2 KE= 2.981485412360D+00 B after Tr= 0.000000 0.000000 0.030931 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 H,1,B2,2,A1 Variables: B1=1.1766745 B2=1.00082706 A1=179.99999879 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\20-Jun-201 2\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHN\\0,1\N,0.,0.,-0 .0297491452\C,0.,0.,1.1469253529\H,0.,0.,-1.0305762077\\Version=EM64L- G09RevC.01\State=1-SG\HF=-93.396114\RMSD=1.158e-09\RMSF=1.421e-04\Dipo le=0.,0.,-1.1544504\Quadrupole=-0.3990122,-0.3990122,0.7980243,0.,0.,0 .\PG=C*V [C*(C1N1H1)]\\@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 20 09:46:25 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: /tmp/webmo-5066/41918/Gau-27921.chk --- CHN --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0297491452 C,0,0.,0.,1.1469253529 H,0,0.,0.,-1.0305762077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0008 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.029749 2 6 0 0.000000 0.000000 1.146925 3 1 0 0.000000 0.000000 -1.030576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176674 0.000000 3 H 1.000827 2.177502 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.432801 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835233 44.8835233 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0476540536 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Initial guess read from the checkpoint file: /tmp/webmo-5066/41918/Gau-27921.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1044289. SCF Done: E(RB3LYP) = -93.3961139603 A.U. after 1 cycles Convg = 0.1827D-09 -V/T = 2.0092 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=960899. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5. 9 vectors produced by pass 0 Test12= 1.46D-15 8.33D-09 XBig12= 1.99D+01 2.73D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-15 8.33D-09 XBig12= 6.63D+00 1.41D+00. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 8.39D-02 1.46D-01. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 6.56D-05 2.72D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 6.13D-08 7.88D-05. 5 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 3.60D-11 2.47D-06. 1 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 2.33D-14 5.68D-08. Inverted reduced A of dimension 51 with in-core refinement. Isotropic polarizability for W= 0.000000 12.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37784 -10.23516 -0.94189 -0.66430 -0.37047 Alpha occ. eigenvalues -- -0.37047 -0.31238 Alpha virt. eigenvalues -- 0.02645 0.02645 0.06556 0.34855 0.50320 Alpha virt. eigenvalues -- 0.55260 0.55260 0.63549 0.72913 0.72913 Alpha virt. eigenvalues -- 0.90889 1.15793 1.41660 1.50856 1.50856 Alpha virt. eigenvalues -- 1.51184 1.51184 1.93401 1.93401 2.36730 Alpha virt. eigenvalues -- 2.51783 2.51783 3.04937 3.85328 3.99356 Condensed to atoms (all electrons): 1 2 3 1 N 6.504909 0.626728 0.288442 2 C 0.626728 5.338200 -0.021084 3 H 0.288442 -0.021084 0.368719 Mulliken atomic charges: 1 1 N -0.420079 2 C 0.056156 3 H 0.363923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.056156 2 C 0.056156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.549741 2 C 0.138892 3 H 0.410849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.138892 2 C 0.138892 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.3961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9343 Tot= 2.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5291 YY= -11.5291 ZZ= -9.9191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5367 YY= -0.5367 ZZ= 1.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.1354 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1534 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4137 YYYY= -10.4137 ZZZZ= -39.0146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4712 XXZZ= -8.8887 YYZZ= -8.8887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.404765405357D+01 E-N=-2.655545907432D+02 KE= 9.254305857590D+01 Symmetry A1 KE= 8.658008773870D+01 Symmetry A2 KE= 8.089431198035D-51 Symmetry B1 KE= 2.981485418598D+00 Symmetry B2 KE= 2.981485418598D+00 Exact polarizability: 8.877 0.000 8.877 0.000 0.000 20.059 Approx polarizability: 12.171 0.000 12.171 0.000 0.000 35.417 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0005 -0.0004 20.2284 20.2284 466.3711 Low frequencies --- 466.3711 2111.7271 3821.5935 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- 466.3666 466.3666 2111.7271 Red. masses -- 1.2880 1.2880 6.9559 Frc consts -- 0.1651 0.1651 18.2760 IR Inten -- 156.0431 156.0431 53.7375 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 -0.01 0.00 0.01 0.13 0.00 0.00 0.00 0.43 2 6 -0.07 0.01 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.56 3 1 -0.98 0.09 0.00 -0.09 -0.98 0.00 0.00 0.00 0.70 4 SG Frequencies -- 3821.5935 Red. masses -- 1.1209 Frc consts -- 9.6449 IR Inten -- 201.0878 Atom AN X Y Z 1 7 0.00 0.00 0.09 2 6 0.00 0.00 -0.02 3 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.20944 40.20944 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.15407 Rotational constant (GHZ): 44.883523 Zero-point vibrational energy 41068.1 (Joules/Mol) 9.81552 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 671.00 671.00 3038.30 5498.41 (Kelvin) Zero-point correction= 0.015642 (Hartree/Particle) Thermal correction to Energy= 0.018503 Thermal correction to Enthalpy= 0.019447 Thermal correction to Gibbs Free Energy= -0.003880 Sum of electronic and zero-point Energies= -93.380472 Sum of electronic and thermal Energies= -93.377611 Sum of electronic and thermal Enthalpies= -93.376667 Sum of electronic and thermal Free Energies= -93.399994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.611 7.625 49.097 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.785 Vibrational 10.130 2.657 1.496 Vibration 1 0.824 1.325 0.748 Vibration 2 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.609295D+02 1.784828 4.109717 Total V=0 0.954207D+09 8.979643 20.676391 Vib (Bot) 0.797789D-07 -7.098112 -16.344007 Vib (Bot) 1 0.362782D+00 -0.440354 -1.013952 Vib (Bot) 2 0.362782D+00 -0.440354 -1.013952 Vib (V=0) 0.124940D+01 0.096703 0.222667 Vib (V=0) 1 0.111775D+01 0.048343 0.111315 Vib (V=0) 2 0.111775D+01 0.048343 0.111315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.138413D+03 2.141176 4.930239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000295124 2 6 0.000000000 0.000000000 -0.000012452 3 1 0.000000000 0.000000000 0.000307576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307576 RMS 0.000142149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307576 RMS 0.000153914 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 1.15042 R2 -0.01728 0.50859 A1 0.00000 0.00000 0.02234 A2 0.00000 0.00000 0.00000 0.02234 ITU= 0 Eigenvalues --- 0.02234 0.02234 0.50812 1.15088 Angle between quadratic step and forces= 0.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.69D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22359 -0.00001 0.00000 -0.00002 -0.00002 2.22357 R2 1.89129 -0.00031 0.00000 -0.00061 -0.00061 1.89068 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-9.323418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0008 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\20-Jun-201 2\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CHN\\0,1\N,0.,0.,-0.0297491452\C,0.,0.,1.1469253529\H,0.,0.,-1.03 05762077\\Version=EM64L-G09RevC.01\State=1-SG\HF=-93.396114\RMSD=1.827 e-10\RMSF=1.421e-04\ZeroPoint=0.015642\Thermal=0.0185033\Dipole=0.,0., -1.1544504\DipoleDeriv=-0.2812857,0.,0.,0.,-0.2812857,0.,0.,0.,-1.0866 528,-0.1512705,0.,0.,0.,-0.1512705,0.,0.,0.,0.7192184,0.4325562,0.,0., 0.,0.4325562,0.,0.,0.,0.3674344\Polar=8.8772321,0.,8.8772321,0.,0.,20. 0587776\PG=C*V [C*(C1N1H1)]\NImag=0\\0.02155749,0.,0.02155749,0.,0.,1. 69357112,-0.00986664,0.,0.,0.00455293,0.,-0.00986664,0.,0.,0.00455293, 0.,0.,-1.16770267,0.,0.,1.15041946,-0.01169086,0.,0.,0.00531371,0.,0., 0.00637715,0.,-0.01169086,0.,0.,0.00531371,0.,0.,0.00637715,0.,0.,-0.5 2586845,0.,0.,0.01728322,0.,0.,0.50858523\\0.,0.,0.00029512,0.,0.,0.00 001245,0.,0.,-0.00030758\\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 20 09:46:27 2012.